ACCESSION: MSBNK-RIKEN-PR309201
RECORD_TITLE: Coumaroyl + C6H9O8 (isomer of 843, 844, 846); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-3

CH$NAME: Coumaroyl + C6H9O8 (isomer of 843, 844, 846)
CH$COMPOUND_CLASS: Glucuronic acid derivatives
CH$FORMULA: C₁₅H₁₆O₁₀
CH$EXACT_MASS: 356.283
CH$SMILES: O=C(OC(C(=O)O)C(O)C(O)C(O)C(=O)O)C=CC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)
CH$LINK: INCHIKEY LWEUFDJHDOPWFE-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.82
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 355.0656

PK$SPLASH: splash10-052o-3931000000-9ce0f64910544ba6f33a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  85.02871 268.0 621
  119.04842 39.0 90
  129.01674 43.0 100
  147.024 82.0 190
  163.02731 21.0 49
  163.04243 76.0 176
  164.03448 18.0 42
  173.00345 20.0 46
  191.0195 431.0 999
  192.01588 19.0 44
  209.03149 221.0 512
  210.02386 18.0 42
  222.08287 20.0 46
  325.46634 21.0 49
  337.04312 20.0 46
  355.05328 63.0 146
//